计算化学公社

标题: 高斯优化产物结构时，出现Error termination in NtrErr: NtrErr Called from Fil... [打印本页]

作者
Author: damoji 时间: 2024-7-31 16:38
标题: 高斯优化产物结构时，出现Error termination in NtrErr: NtrErr Called from Fil...
老师，我在计算反应优化产物结构时，遇到了 Error termination in NtrErr: NtrErr Called from FileIO的问题，学习论坛中的帖子后，增大了运行内存，并加了scf=qc，将高斯版本由D换为B，这是之前报错的log文件部分内容，恳请各位老师能不能指导一下，看看问题出在哪里，谢谢！
Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
            30-Jul-2024
******************************************
%chk=ts0613-f-irc-p2.chk
%nprocshared=128
Will use up to  128 processors via shared memory.
%mem=128GB
------------------------------------------
#p opt freq 6-311+g(d) m062x int=ultrafine

Leave Link  103 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu:    450.3
(Enter /work/share/act0qnn1ue/soft/g09/l202.exe)
Stoichiometry C20H27O4P
Framework group  C1[X(C20H27O4P)]
Deg. of freedom 150
Full point group                C1    NOp 1
RotChk:  IX=3 Diff= 3.49D-01
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       15          0       0.010037 0.126863 -1.173407
   2       8          0       1.358751 0.709406 -1.804486
   3       8          0    -0.797734 1.418742 -0.740078
   4       8          0       0.468739 -0.448105 0.263246
   5       6          0       2.423068 1.194956 -1.050855
   6       6          0       3.671861 0.644580 -1.299462
   7       6          0       2.235232 2.179065 -0.091141
   8       6          0       4.760021 1.084113 -0.556561
   9       1          0       3.765399 -0.130867 -2.050458
   10       6          0       3.333766 2.604985 0.650087
   11       1          0       1.245425 2.588998 0.073720
   12       6          0       4.593400 2.059412 0.423442
   13       1          0       5.738418 0.654073 -0.736984
   14       1          0       3.200803 3.370209 1.406403
   15       1          0       5.443351 2.396145 1.005423
   16       6          0       1.510406 -1.361331 0.395917
   17       6          0       2.424252 -1.116027 1.411675
   18       6          0       1.631346 -2.457211 -0.447925
   19       6          0       3.491861 -1.987033 1.581558
   20       1          0       2.298654 -0.235735 2.031644
   21       6          0       2.712699 -3.316512 -0.269267
   22       1          0       0.897743 -2.624069 -1.228631
   23       6          0       3.641898 -3.086371 0.739349
   24       1          0       4.214424 -1.799412 2.367476
   25       1          0       2.821174 -4.173945 -0.923565
   26       1          0       4.479261 -3.761658 0.870924
   27       6          0    -2.229891 1.334947 -0.540627
   28       1          0    -2.664283 0.882590 -1.432517
   29       1          0    -2.558133 2.373787 -0.467388
   30       6          0    -2.583364 0.558030 0.720330
   31       1          0    -2.221744 -0.471865 0.590810
   32       6          0    -4.106967 0.503202 0.886970
   33       1          0    -4.488916 1.518751 1.057218
   34       1          0    -4.333067 -0.059390 1.798003
   35       6          0    -4.860158 -0.140777 -0.278934
   36       1          0    -4.844525 0.516004 -1.155655
   37       1          0    -4.348733 -1.063138 -0.581232
   38       6          0    -6.313699 -0.454542 0.068493
   39       1          0    -6.809830 0.461210 0.409752
   40       1          0    -6.339031 -1.149035 0.915336
   41       6          0    -7.081243 -1.049237 -1.108359
   42       1          0    -8.114391 -1.279897 -0.840877
   43       1          0    -7.102998 -0.356032 -1.953280
   44       1          0    -6.611787 -1.973796 -1.454198
   45       6          0    -1.887335 1.166065 1.944132
   46       1          0    -0.838518 1.350364 1.698595
   47       1          0    -2.336280 2.144554 2.156531
   48       6          0    -1.949796 0.279121 3.185151
   49       1          0    -1.387695 0.721869 4.009903
   50       1          0    -2.972310 0.125994 3.535961
   51       1          0    -1.515115 -0.702457 2.977230
   52       8          0    -0.688755 -0.812893 -2.051544
---------------------------------------------------------------------
Rotational constants (GHZ):    0.3603674    0.1151015    0.1083745
Leave Link  202 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu:       7.4
(Enter /work/share/act0qnn1ue/soft/g09/l301.exe)
Standard basis: 6-311+G(d) (5D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are 664 symmetry adapted cartesian basis functions of A symmetry.
There are 639 symmetry adapted basis functions of A symmetry.
639 basis functions,  1049 primitive gaussians, 664 cartesian basis functions
97 alpha electrons    97 beta electrons
   nuclear repulsion energy    2513.7456658804 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link  301 at Tue Jul 30 15:37:01 2024, MaxMem= 17179869184 cpu:       1.6
(Enter /work/share/act0qnn1ue/soft/g09/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
NBasis= 639 RedAO= T EigKep=  1.30D-06  NBF= 639
NBsUse= 639 1.00D-06 EigRej= -1.00D+00 NBFU= 639
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          5 IRanWt=       -1 IRanGd=          0 AccXCQ= 0.00D+00.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM= 640 641 643 643 643 MxSgAt= 52 MxSgA2= 52.
Leave Link  302 at Tue Jul 30 15:37:02 2024, MaxMem= 17179869184 cpu:    161.9
(Enter /work/share/act0qnn1ue/soft/g09/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Tue Jul 30 15:37:03 2024, MaxMem= 17179869184 cpu:       29.8
(Enter /work/share/act0qnn1ue/soft/g09/l401.exe)
Lowest energy guess from the checkpoint file:  "EHDPi-ts0613-f-irc-p2.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.999985 0.005283 0.000232 -0.001055 Ang= 0.62 deg.
Guess basis will be translated and rotated to current coordinates.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.992771 -0.119223 -0.002814 0.013544 Ang= -13.79 deg.
Guess basis will be translated and rotated to current coordinates.
CkInt1:  FT= 6.31D-02
Max alpha theta= 44.693 degrees.
Operation on file out of range.
FileIO: IOper= 1 IFilNo(1)=  -526 Len=    408321 IPos=          0 Q= 47906238715208

dumping /fiocom/, unit = 1 NFiles = 83 SizExt = 524288 WInBlk =    512
               defal = T LstWrd = 35738112 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       6867136    6366208    3999232       474112       183296    3183616
End          6867456    6662656    4002816       476160       184320    3184640
End1       6867456    6662656    4002816       476160       184320    3184640
Wr Pntr    6867136    6364160    3998720       474112       183296    3183616
Rd Pntr    6867136    6364160    3998720       474112       183296    3183616
Length          320       296448       3584       2048       1024       1024

Number             0          0          0          0          0          0
Base       3389440    3395584    3587584       487424    7276032    6252032
End          3394560    3396096    3589632       488448    7683584    6362112
End1       3394560    3396096    3589632       488448    7683584    6362112
Wr Pntr    3389440    3395584    3587584       487424    6867136    6358528
Rd Pntr    3389440    3395584    3587584       487424    6867136    6358528
Length          5120          512       2048       1024       407552       110080

Number             0          0          501          502          503          508
Base       8908288    26499437       43520       468992       180224       488448
End       26084864    35738112       44520       474055       180693       488478
End1       26084864    35738112       44544       474112       180736       488960
Wr Pntr    9316609    26499437       43520       468992       180224       488448
Rd Pntr    8970271    26499437       43520       468992       180224       488448
Length    17176576    9238675       1000       5063          469          30

Number          511          514          515          516          517          518
Base          317952    1921024    1102848       488960    3148800    2534912
End          355629    2125504    1920768    1102400    3182028    3148352
End1          355840    2125824    1921024    1102848    3182080    3148800
Wr Pntr       317952    1921024    1102848       488960    3148800    2534912
Rd Pntr       317952    2125504    1102848       488960    3148800    2534912
Length       37677       204480       817920       613440       33228       613440

Number          520          521          522          523          524          526
Base          486912       463872    6364160    3182080    3590656    5435392
End          486922       463907    6364799    3183358    3998977    5843074
End1          487424       464384    6365184    3183616    3999232    5843456
Wr Pntr       486912       463872    6364798    3182080    3998977    5435392
Rd Pntr       486912       463872    6364160    3182080    3998977    5435392
Length          10          35          639       1278       408321       407682

Number          528          530          532          534          536          538
Base       4002816    3184640    4207616    4820992    5025792    5230592
End          4207296    3389120    4412096    5025472    5230272    5435072
End1       4207616    3389440    4412416    5025792    5230592    5435392
Wr Pntr    4002816    3184640    4207616    4820992    5230272    5435072
Rd Pntr    4002816    3184640    4207616    4820992    5025792    5230592
Length       204480       204480       204480       204480       204480       204480

Number          551          552          559          561          562          563
Base          461824       460800       75264       462336       454144    3394560
End          461862       460832       75266       462337       460764    3395199
End1          462336       461312       75776       462848       460800    3395584
Wr Pntr       461824       460800       75264       462336       454144    3394560
Rd Pntr       461862       460800       75264       462336       460764    3394560
Length          38          32          2          1       6620          639

Number          565          571          575          577          579          580
Base          476160    6662656       185856       76288       461312       72192
End          476398    6867136       317507       76340       461364       73495
End1          476672    6867136       317952       76800       461824       73728
Wr Pntr       476160    6662656       185856       76288       461312       72192
Rd Pntr       476160    6662656       185856       76340       461312       72192
Length          238       204480       131651          52          52       1303

Number          581          582          583          584          598          603
Base          73728    6362112       75776       476672       76800    3589632
End          75103    6364029       75829       476984       76803    3589633
End1          75264    6364160       76288       477184       77312    3590144
Wr Pntr       73728    6362112       75776       476672       76800    3589632
Rd Pntr       73728    6362112       75776       476672       76800    3589632
Length          1375       1917          53          312          3          1

Number          605          606          619          634          665          670
Base       3590144    6365184       477184    26084864       180736       464384
End          3590145    6365823       484725    26499437       183197       468973
End1       3590656    6366208       484864    26499437       183296       468992
Wr Pntr    3590144    6365823       477184    26084864       180736       464384
Rd Pntr    3590144    6365184       477184    26084864       180736       468973
Length             1          639       7541       414573       2461       4589

Number          672          674          685          695          698          701
Base          41984       184320    2125824       484864       463360       355840
End          42347       184820    2534145       486504       463672       453817
End1          42496       184832    2534400       486912       463872       454144
Wr Pntr       41984       184320    2125824       484864       463360       355840
Rd Pntr       41984       184320    2534145       484864       463360       355840
Length          363          500       408321       1640          312       97977

Number          729          742          761          783          989          991
Base       7683584    2534400       462848    3396096       44544       65536
End          8907908    2534432       462849    3587212       64544       72098
End1       8908288    2534912       463360    3587584       65024       72192
Wr Pntr    7683584    2534400       462848    3396096       44544       65536
Rd Pntr    7683584    2534400       462848    3396096       44544       72098
Length       1224324          32          1       191116       20000       6562

Number          992          993          994          995          996          997
Base          65024       43008       40448       42496       41472       184832
End          65033       43208       40478       42516       41672       185842
End1          65536       43520       40960       43008       41984       185856
Wr Pntr       65024       43008       40448       42496       41472       184832
Rd Pntr       65033       43208       40478       42516       41672       185842
Length             9          200          30          20          200       1010

Number          998          999       2551       2556       9999
Base          40960       77312    6867456    4412416    5843456
End          41160       179816    7275777    4820737    6251777
End1          41472       180224    7276032    4820992    6252032
Wr Pntr       40960       77312    7275777    4820737    6251777
Rd Pntr       41160       79816    7275777    4820737    6251777
Length          200       102504       408321       408321       408321

dumping /fiocom/, unit = 2 NFiles = 52 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    3854336 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base       1905262       455251    1894524    1902704    1486203    3445570
End          2107238       457170    1895163    1903984    1486842    3854336
End1       2107238       457170    1895163    1903984    1486842    3854336
Wr Pntr    1905262       455251    1894524    1902704    1486203    3445570
Rd Pntr    1905262       455251    1894524    1902704    1486203    3445570
Length       201976       1919          639       1280          639       408766

Number          501          502          503          508          511          520
Base          866130       867130    2108101       40448       876782       946755
End          867130       872193    2108570       40478       914459       946765
End1          867130       872193    2108570       40478       914459       946765
Wr Pntr       866130       867130    2108101       40448       876782       946755
Rd Pntr       866130       867130    2108101       40448       876782       946755
Length          1000       5063          469          30       37677          10

Number          521          522          524          526          528          530
Base       1078486    1903986    1486842    1078521    2208214    2412694
End          1078521    1905262    1894524    1486203    2412694    2617174
End1       1078521    1905262    1894524    1486203    2412694    2617174
Wr Pntr    1078486    1903986    1486842    1078521    2208214    2412694
Rd Pntr    1078486    1905262    1486842    1078521    2208214    2412694
Length          35       1276       407682       407682       204480       204480

Number          532          534          536          538          551          552
Base       2617174    2821654       457170       661650       946797       946765
End          2821654    3026134       661650       866130       946835       946797
End1       2821654    3026134       661650       866130       946835       946797
Wr Pntr    2617174    2821654       457170       661650       946797       946765
Rd Pntr    2617174    2821654       661650       866130       946797       946765
Length       204480       204480       204480       204480          38          32

Number          561          562          563          565          575          577
Base          940082       940083    3026134    3026773       946835       946703
End          940083       946703    3026773    3027011    1078486       946755
End1          940083       946703    3026773    3027011    1078486       946755
Wr Pntr       940082       940083    3026134    3026773       946835       946703
Rd Pntr       940082       940083    3026134    3026773       946835       946703
Length             1       6620          639          238       131651          52

Number          579          580          581          582          583          584
Base       2206859    2206911    3027011    3028386    3030303       916920
End          2206911    2208214    3028386    3030303    3030356       917232
End1       2206911    2208214    3028386    3030303    3030356       917232
Wr Pntr    2206859    2206911    3027011    3028386    3030303       916920
Rd Pntr    2206859    2206911    3027011    3028386    3030303       916920
Length          52       1303       1375       1917          53          312

Number          603          605          619          634          665          670
Base       1903985    1903984    1895163       40678       914459       872193
End          1903986    1903985    1902704       455251       916920       876782
End1       1903986    1903985    1902704       455251       916920       876782
Wr Pntr    1903985    1903984    1895163       40678       914459       872193
Rd Pntr    1903985    1903984    1895163       455251       914459       876782
Length             1          1       7541       414573       2461       4589

Number          672          674          695          698          701          780
Base       2107238    2107601       917232    2108570    2108882    3030356
End          2107601    2108101       918872    2108882    2206859    3445570
End1       2107601    2108101       918872    2108882    2206859    3445570
Wr Pntr    2107238    2107601       917232    2108570    2108882    3030356
Rd Pntr    2107238    2107601       917232    2108570    2108882    3445570
Length          363          500       1640          312       97977       415214

Number          989          993          997          998
Base          918872       938872       939072       40478
End          938872       939072       940082       40678
End1          938872       939072       940082       40678
Wr Pntr       918872       938872       939072       40478
Rd Pntr       918872       938872       939072       40678
Length       20000          200       1010          200

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = T LstWrd =    65536 FType=2 FMxFil=10000

Number             0
Base          40448
End          65536
End1          65536
Wr Pntr       40448
Rd Pntr       40448
Length       25088
Error termination in NtrErr:
NtrErr Called from FileIO.

作者
Author: sobereva 时间: 2024-8-1 06:26
用scf=qc毫无意义、白浪费时间

完全没看出你有意加大内存上限，128核给128GB内存完全莫名其妙，仔细看下文
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

D.01换成B.01毫无意义。要尝试也是尝试把G09改成G16

没具体输入文件，别人没法测试。如果跑了一定步数后出现的这个问题，取最后一步结构继续优化

作者
Author: Loading0760 时间: 2024-8-1 11:05
把目录下的所有文件删掉,只保留gjf文件再试一次

欢迎光临计算化学公社 (http://bbs.keinsci.com/)